CID 3046407

Diethyl (4-((4-morpholinylacetyl)oxy)-1,3-dithiolan-2-ylidene)popanedioate

Structural Information

Molecular Formula
C16H23NO7S2
SMILES
CCOC(=O)C(=C1SCC(S1)OC(=O)CN2CCOCC2)C(=O)OCC
InChI
InChI=1S/C16H23NO7S2/c1-3-22-14(19)13(15(20)23-4-2)16-25-10-12(26-16)24-11(18)9-17-5-7-21-8-6-17/h12H,3-10H2,1-2H3
InChIKey
VNVFLGOPACPPBE-UHFFFAOYSA-N
Compound name
diethyl 2-[4-(2-morpholin-4-ylacetyl)oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09158 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09886 192.9
[M+Na]+ 428.08080 193.6
[M-H]- 404.08430 196.4
[M+NH4]+ 423.12540 202.4
[M+K]+ 444.05474 193.2
[M+H-H2O]+ 388.08884 186.4
[M+HCOO]- 450.08978 196.1
[M+CH3COO]- 464.10543 213.8
[M+Na-2H]- 426.06625 186.5
[M]+ 405.09103 195.8
[M]- 405.09213 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.